4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one

C12H12BrF3O — CID 58026165

IUPAC4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H12BrF3O/c1-11(2,7-10(17)12(14,15)16)8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3
InChIKeyISPJIBBIDXIXEG-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.25
Rot. Bonds3

About 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one

4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one (PubChem CID 58026165) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
PubChem CID58026165
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C12H12BrF3O/c1-11(2,7-10(17)12(14,15)16)8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3
InChIKeyISPJIBBIDXIXEG-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
CID 121013646
4-[2-(1,3-dioxan-2-yl)phenyl]-1,1,1-trifluoro-4-methylpentan-2-one
CID 58026121
[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
CID 174811671
1-[2-(2-bromophenyl)-2-methylpropyl]-3-methylurea
CID 115169643
2-amino-N-[2-(2-bromophenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152840
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
1-bromo-2-(1,1-difluoropropyl)benzene
CID 116841343
2-(2-bromophenyl)-2,2-difluoroethanol
CID 91926417
3-amino-N-[2-(2-bromophenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161777
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
N-[2-(2-bromophenyl)-2-methylpropyl]-2-(ethylamino)acetamide
CID 115158174

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
The IUPAC name of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one (CID 58026165) is 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one.
What is the SMILES notation for 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
The canonical SMILES for 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one is CC(C)(CC(=O)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
The InChIKey is ISPJIBBIDXIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-11(2,7-10(17)12(14,15)16)8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3.
What are the key properties of 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one?
4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one has a molecular weight of 309.12 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one is sourced from PubChem (CID 58026165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).